MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03296370

Type: Neutral
Formula: C₁₆H₁₀ClNO₃

SMILES:

Clc1cc2c(nc(cc2C(O)=O)-c2ccc(O)cc2)cc1

InChI:

InChI=1/C16H10ClNO3/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(18-14)9-1-4-11(19)5-2-9/h1-8,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.164 kcal/mol

Physical Properties
Molecular Weight: 299.713 g/mol	logS: -4.71034	SlogP: 3.959	Reactive groups: 0

Topological Properties
Globularity: 0.00192977	Sterimol/B1: 2.12125	Sterimol/B2: 2.20898	Sterimol/B3: 3.40397
Sterimol/B4: 7.29796	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 498.263	Positive charged surface: 229.856	Negative charged surface: 257.336	Volume: 259.75
Hydrophobic surface: 338.187	Hydrophilic surface: 160.076

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03296371
PUBCHEM-ZINC05522230